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Performance evaluation of flexible macrocycle docking in AutoDock

Macrocycles represent an important class of ligands, both in natural products and designed drugs. In drug design, macrocyclizations can impart specific ligand conformations and contribute to passive permeation by encouraging intramolecular H-bonds. AutoDock-GPU and Vina can model macrocyclic ligands...

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Detalles Bibliográficos
Autores principales:	Holcomb, Matthew, Santos-Martins, Diogo, Tillack, Andreas F., Forli, Stefano
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Cambridge University Press 2022
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10392634/ https://www.ncbi.nlm.nih.gov/pubmed/37529284 http://dx.doi.org/10.1017/qrd.2022.18

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